This paper studies the most favorable structure of the C28 solid in order to design functional materials that are made of this carbon fullerene.
Written in 2003; 4,700 words; 26 sources; MLA; $ 121.95
Paper Summary:
In this work, two members of the carbon fullerenes are inspected. One of them is C36 while the other was C28. However, the former is used only as the precursor. By using simulated annealing in molecular dynamics, the monomer, dimers, trimers and tetramers of C28 fullerenes are compared to bulk modifications of C28. The structures, energies, density of states and the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gaps of C28 are also calculated. The result of the energy gap (0.20eV) of the tetrahedral structure and its cohesive energy (-7.48eV) show that the solid fullerene made of C28 is most likely formed in the tetrahedral form, hyperdiamond. The comparison of the density of states in hyperdiamond structure with that in C28 monomer shows some broadening of levels, however all the features in the DOS of hyperdiamond could be traced to features in the DOS of the isolated C28 cluster. It agrees with the proposition of Kroto [6] that C28 should behave as a carbon superatom with four preferred active sites.
Table of Contents
Abstract
1. Introduction
2. Computational details
3. Results and Discussions
3.1 C36 Fullerene
3.1.1 C36 Monomer
3.1.2 C36 Dimers
3.1.3 C36 Trimers
3.1.4 C36 Tetramers, rings and polymers
3.1.5 The proposed structure of C36 solid
3.2 C28 Fullerene
3.2.1 C28 Monomer
3.2.2 C28 Dimers
3.2.3 C28 Trimers
3.2.4 C28 Tetramers, rings and polymers
3.2.5 The proposed structure of C28 solid
3.3 General characteristics on the proposed C28 solid and its significance
4. Conclusion
References
Paper size 4M
From the Paper:
"Science and technology related to carbon fullerenes have attracted the attention and research interest of numerous of scientists over the past decade. Many scientific investigations have been carried out after the discovery of Buckminster fullerenes (BF, C60). However, the mechanism of the formation of the fullerenes from carbon vapour is still a mystery. Only a few pure fullerene solids have been obtained beyond C60 [1]."
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